[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C27H26N2O5 — CID 124715186

IUPAC[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1
InChIInChI=1S/C27H26N2O5/c1-16-5-3-7-20(13-16)28-15-18(14-23(28)30)27(33)34-21-11-9-19(10-12-21)29-25(31)22-8-4-6-17(2)24(22)26(29)32/h3-7,9-13,17-18,22,24H,8,14-15H2,1-2H3/t17-,18-,22-,24-/m1/s1
InChIKeyNZJRLQDUAODRDX-HGEDTPFNSA-N
MW458.51 g/mol
LogP3.66
Rot. Bonds4

About [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124715186) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124715186
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1
InChIInChI=1S/C27H26N2O5/c1-16-5-3-7-20(13-16)28-15-18(14-23(28)30)27(33)34-21-11-9-19(10-12-21)29-25(31)22-8-4-6-17(2)24(22)26(29)32/h3-7,9-13,17-18,22,24H,8,14-15H2,1-2H3/t17-,18-,22-,24-/m1/s1
InChIKeyNZJRLQDUAODRDX-HGEDTPFNSA-N
XLogP3.66
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124713116
[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51706724
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 97267751
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3608718
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124715974
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716351
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716350
[4-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808317
[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51529206
[4-[(3aS,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808319
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98214839
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6559718

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124715186) is [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1.
What is the InChIKey of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NZJRLQDUAODRDX-HGEDTPFNSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-5-3-7-20(13-16)28-15-18(14-23(28)30)27(33)34-21-11-9-19(10-12-21)29-25(31)22-8-4-6-17(2)24(22)26(29)32/h3-7,9-13,17-18,22,24H,8,14-15H2,1-2H3/t17-,18-,22-,24-/m1/s1.
What are the key properties of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124715186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).